[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] 3-methylbutanoate

C9H9F9O2 — CID 44717367

IUPAC[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] 3-methylbutanoate
SMILESCC(C)CC(=O)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H9F9O2/c1-4(2)3-5(19)20-6(7(10,11)12,8(13,14)15)9(16,17)18/h4H,3H2,1-2H3
InChIKeyKHKVAWKFDWEPTR-UHFFFAOYSA-N
MW320.15 g/mol
LogP4.00
Rot. Bonds3

About [1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] 3-methylbutanoate

[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] 3-methylbutanoate (PubChem CID 44717367) has the molecular formula C9H9F9O2 and a molecular weight of 320.15 g/mol. Its IUPAC name is [1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] 3-methylbutanoate
PubChem CID44717367
Molecular FormulaC9H9F9O2
Molecular Weight320.15 g/mol
Exact Mass320.05
IUPAC Name[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] 3-methylbutanoate
SMILESCC(C)CC(=O)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H9F9O2/c1-4(2)3-5(19)20-6(7(10,11)12,8(13,14)15)9(16,17)18/h4H,3H2,1-2H3
InChIKeyKHKVAWKFDWEPTR-UHFFFAOYSA-N
XLogP4.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.15
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] 3-methylbutanoate?
The IUPAC name of [1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] 3-methylbutanoate (CID 44717367) is [1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] 3-methylbutanoate.
What is the SMILES notation for [1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] 3-methylbutanoate?
The canonical SMILES for [1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] 3-methylbutanoate is CC(C)CC(=O)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] 3-methylbutanoate?
The InChIKey is KHKVAWKFDWEPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F9O2/c1-4(2)3-5(19)20-6(7(10,11)12,8(13,14)15)9(16,17)18/h4H,3H2,1-2H3.
What are the key properties of [1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] 3-methylbutanoate?
[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] 3-methylbutanoate has a molecular weight of 320.15 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] 3-methylbutanoate is sourced from PubChem (CID 44717367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).